Density Functional Theory Calculations of the Effect of Fluorine Substitution on the Kinetics of Cyclopropylcarbinyl Radical Ring Openings
โ Scribed by Tian, Feng; Bartberger, Michael D.; Dolbier, William R.
- Book ID
- 126236873
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 158 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0022-3263
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The effect of fluorine substitution on the proton transfer barrier (DE PT ) of malonaldehyde (1) has been investigated with the aid of density functional theory (DFT) calculations carried out at the B3LYP/cc-pVTZ level of theory. The results indicate that fluorine substitution in 1 increases the ene